Structure of PDB 8uvo Chain E Binding Site BS01

Receptor Information

>8uvo Chain E (length=549) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGT
GKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPA
IIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNR
PNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQV
ANETHGHVGADLAALCSEAALQAIRKKMDIDAEVMNSLAVTMDDFRWALS
QSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFG
MTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEA
NVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTE
MDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAIL
KANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEI
RRERERQTNPSDPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQ

Ligand information

Ligand ID

ADP

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

8uvo Chain E Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8uvo Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution	3.22 Å
Binding residue (original residue number in PDB)	D205 G207 G248 T249 G250 K251 T252 L253 I380 H384 G408 A409
Binding residue (residue number reindexed from 1)	D6 G8 G49 T50 G51 K52 T53 L54 I181 H185 G209 A210
Annotation score	5

External links

PDB	RCSB:8uvo, PDBe:8uvo, PDBj:8uvo
PDBsum	8uvo
PubMed	39122922
UniProt	P55072\|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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